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Molecule
Trichloroisocyanuric Acid
CAS: 87-90-1 · C3Cl3N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-90-1
- Molecular Formula
- C3Cl3N3O3
- Molecular Mass
- 232.41 g/mol
Identifiers
CAS Registry Number
87-90-1
SMILES
O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl
InChI Key
YRIZYWQGELRKNT-UHFFFAOYSA-N
InChI
InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11
Names and Synonyms
- Trichloroisocyanuric Acid Common Name
- Chloreal Synonym
- 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trichloro- Synonym
- s-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trichloro- Synonym
- s-Triazine-2,4,6(1H,3H,5H)-trione, trichloro- Synonym
- 1,3,5-Trichloro-1,3,5-triazine-2,4,6(1H,3H,5H)-trione Synonym
- ACL 85 Synonym
- Symclosene Synonym
- Trichlorocyanuric acid Synonym
- Trichloroisocyanuric acid Synonym
- Trichloro-s-triazine-2,4,6(1H,3H,5H)-trione Synonym
- 1,3,5-Trichloro-2,4,6-trioxohexahydro-s-triazine Synonym
- Fi Clor 91 Synonym
- 1,3,5-Trichloroisocyanuric acid Synonym
- Isocyanuric chloride Synonym
- 1,3,5-Trichloro-1,3,5-triazine-2,4,6-trione Synonym
- N,N′,N′′-Trichloroisocyanuric acid Synonym
- Symclosen Synonym
- Trichloro-s-triazinetrione Synonym
- CDB 90 Synonym
- Neochlor 90 Synonym
- ACL 90 Synonym
- ACL 90 Plus Synonym
- Hi-Lite 90 Synonym
- Hi-Lite 90G Synonym
- Neochlor 90G Synonym
- Superclean 90TH Synonym
- Trichloroiminocyanuric acid Synonym
- NSC 405124 Synonym
- TICA-G Synonym
- Neochlor 90FG Synonym
- Doristrip W Synonym
- TCCA Synonym
- 1,3,5-Trichloro-2,4,6-triazinetrione Synonym
- 1,3,5-Trichlorotriazine-2,4,6-trione Synonym
- 1,3,5-Trichloro-1,3,5-triazinane-2,4,6-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.41 g/mol | CAS Common Chemistry |
| 232.401 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trichloroisocyanuric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1N(Cl)C(=O)N(Cl)C(=O)N1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11 | CAS Common Chemistry |
| InChI Key | InChIKey=YRIZYWQGELRKNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-246 °C (decomp) | CAS Common Chemistry |
| Name | Trichloroisocyanuric acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.0 Ų | RDKit |
| LogP | -0.8226 | RDKit |
| Molar Refractivity | 42.974999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 230.9005239 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 232.41 g/mol. Edit any field — others recompute live.
